[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate

C40H76O7 — CID 157007978

IUPAC[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O7/c1-4-5-6-7-19-24-29-37(42)38(43)30-25-20-17-22-27-32-40(45)47-36(33-41)34-46-39(44)31-26-21-16-14-12-10-8-9-11-13-15-18-23-28-35(2)3/h19,24,35-38,41-43H,4-18,20-23,25-34H2,1-3H3/b24-19-/t36-,37-,38-/m0/s1
InChIKeyMJROJLWCROMANU-FUHCKSSZSA-N
MW669.04 g/mol
LogP9.92
Rot. Bonds35

About [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate

[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate (PubChem CID 157007978) has the molecular formula C40H76O7 and a molecular weight of 669.04 g/mol. Its IUPAC name is [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
PubChem CID157007978
Molecular FormulaC40H76O7
Molecular Weight669.04 g/mol
Exact Mass668.56
IUPAC Name[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H76O7/c1-4-5-6-7-19-24-29-37(42)38(43)30-25-20-17-22-27-32-40(45)47-36(33-41)34-46-39(44)31-26-21-16-14-12-10-8-9-11-13-15-18-23-28-35(2)3/h19,24,35-38,41-43H,4-18,20-23,25-34H2,1-3H3/b24-19-/t36-,37-,38-/m0/s1
InChIKeyMJROJLWCROMANU-FUHCKSSZSA-N
XLogP9.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.04
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157003036
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
CID 157005695
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
CID 157004838
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005462
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005879
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157008225
[(2S)-1-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropan-2-yl] 19-methylicosanoate
CID 157008322
[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157008122
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157006876

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate (CID 157007978) is [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate?
The InChIKey is MJROJLWCROMANU-FUHCKSSZSA-N. The full InChI is InChI=1S/C40H76O7/c1-4-5-6-7-19-24-29-37(42)38(43)30-25-20-17-22-27-32-40(45)47-36(33-41)34-46-39(44)31-26-21-16-14-12-10-8-9-11-13-15-18-23-28-35(2)3/h19,24,35-38,41-43H,4-18,20-23,25-34H2,1-3H3/b24-19-/t36-,37-,38-/m0/s1.
What are the key properties of [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate?
[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate has a molecular weight of 669.04 g/mol, XLogP of 9.92, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate is sourced from PubChem (CID 157007978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).